- InChI
- InChI=1S/C15H11NO2/c1-11-4-2-3-5-14(11)15(17)18-13-8-6-12(10-16)7-9-13/h2-9H,1H3
- InChI Key
- FSXGXLHUUDLHFG-UHFFFAOYSA-N
- Formula
- C15H11NO2
- SMILES
- Cc1ccccc1C(=O)Oc1ccc(C#N)cc1
- Molecular Weight1
- 237.25
- Other Names
-
- o-Toluylic acid, 4-cyanophenyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6612 | Relay (1.0) Calculated Property | |
| ΔfG° | 180.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -36.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.086 | Crippen Calculated Property | |
| McVol | 183.510 | ml/mol | McGowan Calculated Property |
| Pc | 2487.55 | kPa | Joback Calculated Property |
| Inp | 2015.00 | NIST | |
| Tboil | 627.67 | K | Relay (1.0) Calculated Property |
| Tc | 910.48 | K | Relay (1.0) Calculated Property |
| Tfus | 369.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.663 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [483.85; 539.55] | J/mol×K | [784.29; 1033.83] | 
|
| Cp,gas | 483.85 | J/mol×K | 784.29 | Joback Calculated Property |
| Cp,gas | 495.73 | J/mol×K | 825.88 | Joback Calculated Property |
| Cp,gas | 506.51 | J/mol×K | 867.47 | Joback Calculated Property |
| Cp,gas | 516.24 | J/mol×K | 909.06 | Joback Calculated Property |
| Cp,gas | 524.96 | J/mol×K | 950.65 | Joback Calculated Property |
| Cp,gas | 532.72 | J/mol×K | 992.24 | Joback Calculated Property |
| Cp,gas | 539.55 | J/mol×K | 1033.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-Toluic acid, 4-cyanophenyl ester.
Sources
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